2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile

C12H16N2OS — CID 107781762

IUPAC2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
SMILESCNC(C#N)(CSc1ccoc1C)C1CC1
InChIInChI=1S/C12H16N2OS/c1-9-11(5-6-15-9)16-8-12(7-13,14-2)10-3-4-10/h5-6,10,14H,3-4,8H2,1-2H3
InChIKeyGMKMTIUOMHIRRW-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.57
Rot. Bonds5

About 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile

2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile (PubChem CID 107781762) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
PubChem CID107781762
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
SMILESCNC(C#N)(CSc1ccoc1C)C1CC1
InChIInChI=1S/C12H16N2OS/c1-9-11(5-6-15-9)16-8-12(7-13,14-2)10-3-4-10/h5-6,10,14H,3-4,8H2,1-2H3
InChIKeyGMKMTIUOMHIRRW-UHFFFAOYSA-N
XLogP2.57
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile?
The IUPAC name of 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile (CID 107781762) is 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile is CNC(C#N)(CSc1ccoc1C)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile?
The InChIKey is GMKMTIUOMHIRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-11(5-6-15-9)16-8-12(7-13,14-2)10-3-4-10/h5-6,10,14H,3-4,8H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile?
2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile has a molecular weight of 236.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanenitrile is sourced from PubChem (CID 107781762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).